trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

C11H13F3O4 — CID 13390085

IUPACtrans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C\C(=O)OCC(F)(F)F
InChIInChI=1S/C11H13F3O4/c1-10(2)6(8(10)9(16)17)3-4-7(15)18-5-11(12,13)14/h3-4,6,8H,5H2,1-2H3,(H,16,17)/b4-3-/t6-,8-/m0/s1
InChIKeyDBCBNGIOEPKILU-PSRRGWBLSA-N
MW266.21 g/mol
LogP2.00
Rot. Bonds4

About trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 13390085) has the molecular formula C11H13F3O4 and a molecular weight of 266.21 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID13390085
Molecular FormulaC11H13F3O4
Molecular Weight266.21 g/mol
Exact Mass266.08
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C\C(=O)OCC(F)(F)F
InChIInChI=1S/C11H13F3O4/c1-10(2)6(8(10)9(16)17)3-4-7(15)18-5-11(12,13)14/h3-4,6,8H,5H2,1-2H3,(H,16,17)/b4-3-/t6-,8-/m0/s1
InChIKeyDBCBNGIOEPKILU-PSRRGWBLSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (CID 13390085) is trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1/C=C\C(=O)OCC(F)(F)F.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is DBCBNGIOEPKILU-PSRRGWBLSA-N. The full InChI is InChI=1S/C11H13F3O4/c1-10(2)6(8(10)9(16)17)3-4-7(15)18-5-11(12,13)14/h3-4,6,8H,5H2,1-2H3,(H,16,17)/b4-3-/t6-,8-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 266.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 13390085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).